8-(6-chloropyridazin-3-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 511303
• Molecular Formular: C11H14ClN5O
• Molecular Mass: 267.71476
• Monoisotopic Mass: 267.08868777
• SMILES: C12CN(c3nnc(cc3)Cl)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H14ClN5O/c12-9-1-2-10(15-14-9)17-6-5-16-4-3-13-11(18)8(16)7-17/h1-2,8H,3-7H2,(H,13,18)
• InChIKey: KYPMRQRSRXSGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-chloropyridazin-3-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(6-chloropyridazin-3-yl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(6-chloropyridazin-3-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.814938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.024498314
• LogD (pH = 7.4): 0.083225295
• Log P: 0.084794365
• Molar Refractivity: 71.0025 cm^3
• Polarizability: 25.870724 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -1.67
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1